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MRMkit: automated data processing for large-scale targeted metabolomics analysis.
Analytical Chemistry ( IF 6.7 ) Pub Date : 2020-09-15 , DOI: 10.1021/acs.analchem.0c03060
Guoshou Teo 1 , Wee Siong Chew 2 , Bo J Burla 3 , Deron Herr 2 , E Shyong Tai 1 , Markus R Wenk 3, 4 , Federico Torta 3, 4 , Hyungwon Choi 1
Affiliation  

MRMkit is an open-source software package designed for automated processing of large-scale targeted mass spectrometry-based metabolomics data. With improvements in the automation of sample preparation for LC-MS analysis, a challenging next step is to fully automate the workflow to process raw data and ensure the quality of measurements in large-scale analysis settings. MRMkit capitalizes on the richness of large-sample data in capturing peak shapes and interference patterns of transitions across many samples and delivers fully automated, reproducible peak integration results in a scalable and time-efficient manner. In addition to fast and accurate peak integration, the tool also provides reliable data normalization functions and quality metrics along with visualizations for fast data quality evaluation. In addition, MRMkit learns retention time offset patterns by user-specified compound classes and makes recommendations for peak picking in multimodal ion chromatograms. In summary, MRMkit offers highly consistent and scalable data processing capacity for targeted metabolomics, substantially curtailing the time required to produce the final quantification results after LC-MS analysis.

中文翻译:

MRMkit:用于大规模目标代谢组学分析的自动化数据处理。

MRMkit是一个开源软件包,旨在自动处理基于大规模目标质谱的代谢组学数据。随着LC-MS分析样品制备自动化的提高,下一步的挑战是使工作流程完全自动化以处理原始数据并确保大规模分析设置中的测量质量。MRMkit利用大样本数据的丰富性来捕获许多样本之间的峰形和跃迁的干扰模式,并以可扩展且省时的方式提供全自动,可重现的峰积分结果。除了快速,准确的峰积分外,该工具还提供可靠的数据归一化功能和质量指标以及用于快速数据质量评估的可视化效果。此外,MRMkit通过用户指定的化合物类别学习保留时间偏移图,并为多峰离子色谱图中的峰选择提供建议。总而言之,MRMkit为目标代谢组学提供高度一致且可扩展的数据处理能力,从而大大减少了LC-MS分析后产生最终定量结果所需的时间。
更新日期:2020-10-21
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